Speed up research and development of new catalysts, polymers, batteries, and organic electronics through materials modeling. AMS is easy to install, offers molecular (ADF) and periodic density functional theory (BAND, interface to Quantum ESPRESSO and VASP), fast tight-binding (DFTB) and semi-empirical (MOPAC) modules, reactive force fields (ReaxFF), and machine learning potentials.

The integrated graphical user interface as well as through flexible scripting for high-throughput and advanced workflows help you set up and analyze your calculations. The central AMS Driver takes care of advanced potential energy surface exploration tasks (optimizations, scans, molecular dynamics, Monte Carlo, molecule gun) with any program that provides forces and energies. So you can study, at various levels of sophistication, the molecular and bulk properties of systems ranging from a few to a million atoms.

In 2020 we had a virtual hands-on workshop for periodic systems, including polymers.

• Build clusters, nanotubes, surfaces and bulk (including MOFs & COFs)
• Visualize PDOS, LDOS, band structures, fat bands, crystal orbitals, QTAIM, potentials, etc.
• Use same basis sets for molecular and periodic DFT
• Plane waves: Quantum ESPRESSO binaries and GUI interface, AMS interface to VASP
• Accurate relativistic treatment; all elements; modern xc functionals
• Proper 2D and 1D periodic representation (slabs, polymers, nanotubes) with DFT(B)
• Insights from bonding analysis, many spectroscopic properties
• DFTB: electronic parameters for most elements, fast optical spectra of nanoparticles
• Accurate optical spectra of semi-conductors and insulators
• Prof. Grimme’s GFN-xTB method highly efficient quantum tight-binding accuracy for elements up to  Z = 86.
• ReaxFF: parametrization, accelerated MD, thermal conductivity with NEMD
• Molecule gun: deposit molecules on surfaces (ALD, CVD)
• Easy installation and integrated graphical user interface, powerful scripting tools

Start your free trial!

Sputtering atoms from a SiO2 surface for sputtering deposition. This can be done with all the tools in the Amsterdam Modeling Suite and requires the following steps

• modify ReaxFF potentials with CMA-ES, trained against ADF DFT data to improve repulsive interactions
• set up the Ar bullet with the molecule gun
• analyze trajectories with the GUI
• run many different sputtering trajectories with our python workflow scripting tool PLAMS.

Video: Sputtering quartz with Ar – reactive MD with ADF-ReaxFF

By reparametrizing the repulsive part of the ReaxFF bond parameters (ParAMS), we find good agreement with experimental sputtering yields at different incident angles and velocities.

A tutorial illustrates how the analysis of density of states (DOS) and crystal-orbital overlap populations (COOP) provides insights about the nature of chemical bonding within crystalline materials. Relativity strongly influences the electronic structure of the heavy Pb and Cs atoms, and thereby the band gap of these perovskites. The relativistic calculations and in-depth bonding analysis helps to systematically tune the band gap in such crystals, which is of paramount importance for photoelectric and optoelectronic applications.

Tutorial: COOP analysis perovskite band structure